GENERAL INFO

Title: 000108201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1006.99569035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8497 4.4179 -0.0007 4.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9305 -83.8014 -86.0680 10.4531 0.0144 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1006.99565584 Eh
Zero-point correction 0.197547 Eh
Thermal correction to Energy 0.211093 Eh
Thermal correction to Enthalpy 0.212037 Eh
Thermal correction to Gibbs Free Energy 0.157743 Eh
Sum of electronic and zero-point Energies -1006.798108 Eh
Sum of electronic and thermal Energies -1006.784563 Eh
Sum of electronic and thermal Enthalpies -1006.783619 Eh
Sum of electronic and thermal Free Energies -1006.837912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4277 -4.1279 -0.0009 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3094 -78.8353 -86.0676 10.5435 0.0001 0.0009

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